[Pw_forum] Using a PBE pp but set Xc type to LDA

[耿慧远]

Dear colleagues,

I read a slides wrote by Dr. Paolo Giannozzi on the lattice constant of graphite.
If we set input_dft='PZ' but with a PBE pseudopotential, the obtained lattice constant is very close to experiment.
If we set input_dft='PZ' and with a LDA pseudopotential, the obtained lattice constant is far smaller than experiment.

I understand that LDA can be a rough replacement fore the vdW correction. But why the PP must be generated in the PBE form ?

Best regards,

Huiyuan Geng
Harbin Institute of Technology, China


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